GENERAL INFO

Title: 000258209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161188
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8N2O5
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -946.575223579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6435 0.0327 -0.2146 5.6477

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7064 -110.5931 -112.8213 0.9266 1.7789 -3.1063

JOB |

Energies

Energy Value Units
SCF Done: -946.575249058 Eh
Zero-point correction 0.188063 Eh
Thermal correction to Energy 0.203205 Eh
Thermal correction to Enthalpy 0.204149 Eh
Thermal correction to Gibbs Free Energy 0.144115 Eh
Sum of electronic and zero-point Energies -946.387186 Eh
Sum of electronic and thermal Energies -946.372044 Eh
Sum of electronic and thermal Enthalpies -946.371100 Eh
Sum of electronic and thermal Free Energies -946.431134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6419 -0.2563 0.0542 5.6480

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1502 -115.2416 -108.4126 -1.1939 -0.3471 0.0775

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